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ASINEX-ZINC00142501

 MMsINC code: MMs00081846
Type: Neutral
Formula: C11H16N2OS
SMILES:   s1cc(nc1NC(=O)C)C1CCCCC1
InChI:   InChI=1/C11H16N2OS/c1-8(14)12-11-13-10(7-15-11)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=24.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.328 g/mol  logS: -3.22625  SlogP: 3.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576157  Sterimol/B1: 3.11734  Sterimol/B2: 3.20844  Sterimol/B3: 3.42828
  Sterimol/B4: 4.08353  Sterimol/L: 14.8851 
 
 Surface and Volume Properties
  Accessible surface: 443.097  Positive charged surface: 299.643  Negative charged surface: 143.454  Volume: 218.125
  Hydrophobic surface: 360.904  Hydrophilic surface: 82.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00081847
ASINEX-ZINC00142501